[QE-users] using occupation matricx in DFT+U

[Matteo Cococcioni]

Dear Mahmoud

the occupations are written on disk at the end of the self-consistent cycle
of a DFT+U calculation (you need a finite U at least).
if you restart a DFT+U calculation from a previous one, reading the
potential that was saved,
the code will automatically read also the occupations. I don't think you
can read only the occupations at the moment, although it would not be hard
to implement.

Best regards,

Matteo



Il giorno mar 13 dic 2022 alle ore 09:56 Mahmoud Payami Shabestari via
users <users at lists.quantum-espresso.org> ha scritto:

> Dear All,
>
> Hi.
> For starting an scf run in DFT+U, how can I input the selfconsistent
> occupation matrix of a previous run? That is, how can I save a
> selfconsistent occupation matrix in a first run, and how can I input that
> to a second scf run?
> Any comments is highly appreciated.
>
> Best regards,
> Mahmoud Payami
>
> NSTRI, AEOI, Tehran, Iran
> Email: mpayami at aeoi.org.ir
> Phone: +98 (0)21 82066504
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-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it
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